103 results found
Morfill C, Pankratova S, Machado P, et al., 2022, Nanostars Carrying Multifunctional Neurotrophic Dendrimers Protect Neurons in Preclinical In Vitro Models of Neurodegenerative Disorders, ACS APPLIED MATERIALS & INTERFACES, ISSN: 1944-8244
Xu Z, Thakur PK, Lee T-L, et al., 2022, Complex Magnetic Order in Topochemically Reduced Rh(I)/Rh(III) LaM0.5Rh0.5O2.25 (M = Co, Ni) Phases, INORGANIC CHEMISTRY, Vol: 61, Pages: 15686-15692, ISSN: 0020-1669
Fernando NK, Stella M, Dawson W, et al., 2022, Probing disorder in 2CzPN using core and valence states, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 24, Pages: 23329-23339, ISSN: 1463-9076
Ratcliff LE, Oshima T, Nippert F, et al., 2022, Tackling Disorder in γ‐Ga <sub>2</sub> O <sub>3</sub>, Advanced Materials, Vol: 34, Pages: 2204217-2204217, ISSN: 0935-9648
Parvizian M, Duràn Balsa A, Pokratath R, et al., 2022, The Chemistry of Cu <sub>3</sub> N and Cu <sub>3</sub> PdN Nanocrystals**, Angewandte Chemie, Vol: 134, ISSN: 0044-8249
Kubitza N, Reitz A, Zieschang A-M, et al., 2022, From MAX Phase Carbides to Nitrides: Synthesis of V2GaC, V2GaN, and the Carbonitride V2GaC1-xNx, INORGANIC CHEMISTRY, Vol: 61, Pages: 10634-10641, ISSN: 0020-1669
McClelland I, El-Shinawi H, Booth SG, et al., 2022, The Role of the Reducible Dopant in Solid Electrolyte-Lithium Metal Interfaces, CHEMISTRY OF MATERIALS, Vol: 34, Pages: 5054-5064, ISSN: 0897-4756
Xia Y, Ouyang M, Yufit V, et al., 2022, A cost-effective alkaline polysulfide-air redox flow battery enabled by a dual-membrane cell architecture, Nature Communications, Vol: 13, Pages: 1-13, ISSN: 2041-1723
With the rapid development of renewable energy harvesting technologies, there is a significant demand for long-duration energy storage technologies that can be deployed at grid scale. In this regard, polysulfide-air redox flow batteries demonstrated great potential. However, the crossover of polysulfide is one significant challenge. Here, we report a stable and cost-effective alkaline-based hybrid polysulfide-air redox flow battery where a dual-membrane-structured flow cell design mitigates the sulfur crossover issue. Moreover, combining manganese/carbon catalysed air electrodes with sulfidised Ni foam polysulfide electrodes, the redox flow battery achieves a maximum power density of 5.8 mW cm-2 at 50% state of charge and 55 °C. An average round-trip energy efficiency of 40% is also achieved over 80 cycles at 1 mA cm-2. Based on the performance reported, techno-economic analyses suggested that energy and power costs of about 2.5 US$/kWh and 1600 US$/kW, respectively, has be achieved for this type of alkaline polysulfide-air redox flow battery, with significant scope for further reduction.
Kalha C, Reisinger M, Thakur PK, et al., 2022, Evaluation of the thermal stability of TiW/Cu heterojunctions using a combined SXPS and HAXPES approach, JOURNAL OF APPLIED PHYSICS, Vol: 131, ISSN: 0021-8979
Liu S, Ay A, Luo Q, et al., 2022, Oxidation of copper electrodes on flexible polyimide substrates for non-enzymatic glucose sensing, MATERIALS RESEARCH EXPRESS, Vol: 9
Balliou A, Papadimitropoulos G, Regoutz A, et al., 2022, Low-Cost, High-Gain MoS2 FETs from Amorphous Low-Mobility Film Precursors, ACS APPLIED ELECTRONIC MATERIALS, Vol: 4, Pages: 1175-1185
Kalha C, Ratcliff LE, Gutierrez Moreno JJ, et al., 2022, Lifetime effects and satellites in the photoelectron spectrum of tungsten metal, PHYSICAL REVIEW B, Vol: 105, ISSN: 2469-9950
Jackson AJ, Parrett BJ, Willis J, et al., 2022, Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb<inf>2</inf>O<inf>6</inf>, ACS Energy Letters, Pages: 3807-3816
Transparent conducting oxides have become ubiquitous in modern optoelectronics. However, the number of oxides that are transparent to visible light and have the metallic-like conductivity necessary for applications is limited to a handful of systems that have been known for the past 40 years. In this work, we use hybrid density functional theory and defect chemistry analysis to demonstrate that tri-rutile zinc antimonate, ZnSb2O6, is an ideal transparent conducting oxide and to identify gallium as the optimal dopant to yield high conductivity and transparency. To validate our computational predictions, we have synthesized both powder samples and single crystals of Ga-doped ZnSb2O6 which conclusively show behavior consistent with a degenerate transparent conducting oxide. This study demonstrates the possibility of a family of Sb(V)-containing oxides for transparent conducting oxide and power electronics applications.
Offi F, Yamauchi K, Picozzi S, et al., 2021, Identification of hidden orbital contributions in the La0.65Sr0.35MnO3 valence band, PHYSICAL REVIEW MATERIALS, Vol: 5, ISSN: 2475-9953
Fernando NK, Cairns AB, Murray CA, et al., 2021, Structural and electronic effects of X-ray irradiation on prototypical [M(COD)Cl](2) catalysts, The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, Vol: 125, Pages: 7473-7488, ISSN: 1089-5639
X-ray characterization techniques are invaluable for probing material characteristics and properties, and have been instrumental in discoveries across materials research. However, there is a current lack of understanding of how X-ray-induced effects manifest in small molecular crystals. This is of particular concern as new X-ray sources with ever-increasing brilliance are developed. In this paper, systematic studies of X-ray–matter interactions are reported on two industrially important catalysts, [Ir(COD)Cl]2 and [Rh(COD)Cl]2, exposed to radiation in X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) experiments. From these complementary techniques, changes to structure, chemical environments, and electronic structure are observed as a function of X-ray exposure, allowing comparisons of stability to be made between the two catalysts. Radiation dose is estimated using recent developments to the RADDOSE-3D software for small molecules and applied to powder XRD and XPS experiments. Further insights into the electronic structure of the catalysts and changes occurring as a result of the irradiation are drawn from density functional theory (DFT). The techniques combined here offer much needed insight into the X-ray-induced effects in transition-metal catalysts and, consequently, their intrinsic stabilities. There is enormous potential to extend the application of these methods to other small molecular systems of scientific or industrial relevance.
Kalha C, Fernando NK, Bhatt P, et al., 2021, Hard x-ray photoelectron spectroscopy: a snapshot of the state-of-the-art in 2020, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 33, ISSN: 0953-8984
Buschges MI, Hoffmann RC, Regoutz A, et al., 2021, Atomic Layer Deposition of Ternary Indium/Tin/Aluminum Oxide Thin Films, Their Characterization and Transistor Performance under Illumination., CHEMISTRY-A EUROPEAN JOURNAL, Vol: 27, Pages: 9791-9800, ISSN: 0947-6539
Kalha C, Bichelmaier S, Fernando NK, et al., 2021, Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy, Journal of Applied Physics, Vol: 129, Pages: 1-15, ISSN: 0021-8979
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallization scheme into the surrounding silicon substructure. However, little is known about the response of TiW to high-temperature events or its behavior when exposed to air. Here, a combined soft and hard x-ray photoelectron spectroscopy (XPS) characterization approach is used to study the influence of post-deposition annealing and titanium concentration on the oxidation behavior of a 300 nm-thick TiW film. The combination of both XPS techniques allows for the assessment of the chemical state and elemental composition across the surface and bulk of the TiW layer. The findings show that in response to high-temperature annealing, titanium segregates out of the mixed metal system and upwardly migrates, accumulating at the TiW/air interface. Titanium shows remarkably rapid diffusion under relatively short annealing timescales, and the extent of titanium surface enrichment is increased through longer annealing periods or by increasing the bulk titanium concentration. Surface titanium enrichment enhances the extent of oxidation both at the surface and in the bulk of the alloy due to the strong gettering ability of titanium. Quantification of the soft x-ray photoelectron spectra highlights the formation of three tungsten oxidation environments, attributed to WO
Moss B, Wang Q, Butler K, et al., 2021, Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts, Nature Materials, Vol: 20, Pages: 511-517, ISSN: 1476-1122
Recently, high solar-to-hydrogen efficiencies were demonstrated using La and Rh co-doped SrTiO3 (La,Rh:SrTiO3) incorporated into a low-cost and scalable Z-scheme device, known as a photocatalyst sheet. However, the unique properties that enable La,Rh:SrTiO3 to support this impressive performance are not fully understood. Combining in situ spectroelectrochemical measurements with density functional theory and photoelectron spectroscopy produces a depletion model of Rh:SrTiO3 and La,Rh:SrTiO3 photocatalyst sheets. This reveals remarkable properties, such as deep flatband potentials (+2 V versus the reversible hydrogen electrode) and a Rh oxidation state dependent reorganization of the electronic structure, involving the loss of a vacant Rh 4d mid-gap state. This reorganization enables Rh:SrTiO3 to be reduced by co-doping without compromising the p-type character. In situ time-resolved spectroscopies show that the electronic structure reorganization induced by Rh reduction controls the electron lifetime in photocatalyst sheets. In Rh:SrTiO3, enhanced lifetimes can only be obtained at negative applied potentials, where the complete Z-scheme operates inefficiently. La co-doping fixes Rh in the 3+ state, which results in long-lived photogenerated electrons even at very positive potentials (+1 V versus the reversible hydrogen electrode), in which both components of the complete device operate effectively. This understanding of the role of co-dopants provides a new insight into the design principles for water-splitting devices based on bandgap-engineered metal oxides.
Hartley P, Egdell RG, Zhang KHL, et al., 2021, Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO(3), JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 125, Pages: 6387-6400, ISSN: 1932-7447
Regoutz A, Wolinska MS, Fernando NK, et al., 2021, A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids, Electronic Structure, Vol: 2, Pages: 1-11, ISSN: 2516-1075
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline form, often essential to biological and medical processes, faces a lack of knowledge both from experimental and theoretical approaches. An important experimental technique that has provided a multitude of crucial insights into the chemistry and electronic structure of materials is x-ray photoelectron spectroscopy. While the interpretation of spectra of simple bulk inorganic materials is often routine, interpreting core level spectra of complex molecular systems is complicated to impossible without the help of theory. We have previously demonstrated the ability of density functional theory to calculate binding energies of simple amino acids, using ΔSCF implemented in a systematic basis set for both gas phase (multiwavelets) and solid state (plane waves) calculations. In this study, we use the same approach to successfully predict and rationalise the experimental core level spectra of phenylalanine (Phe), tyrosine (Tyr), tryptophan (Trp), and histidine (His) and gain an in-depth understanding of their chemistry and electronic structure within the broader context of more than 20 related molecular systems. The insights gained from this study provide significant information on the nature of the aromatic amino acids and their conjugated side chains.
Swallow JEN, Palgrave RG, Murgatroyd PAE, et al., 2021, Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors, ACS APPLIED MATERIALS & INTERFACES, Vol: 13, Pages: 2807-2819, ISSN: 1944-8244
Dutta G, Regoutz A, Moschou D, 2020, Enzyme-assisted glucose quantification for a painless Lab-on-PCB patch implementation, BIOSENSORS & BIOELECTRONICS, Vol: 167, ISSN: 0956-5663
Swallow JEN, Vorwerk C, Mazzolini P, et al., 2020, Influence of Polymorphism on the Electronic Structure of Ga2O3, CHEMISTRY OF MATERIALS, Vol: 32, Pages: 8460-8470, ISSN: 0897-4756
Papamatthaiou S, Zupancic U, Kalha C, et al., 2020, Ultra stable, inkjet-printed pseudo reference electrodes for lab-on-chip integrated electrochemical biosensors, SCIENTIFIC REPORTS, Vol: 10, ISSN: 2045-2322
Isakov I, Faber H, Mottram AD, et al., 2020, Quantum Confinement and Thickness-Dependent Electron Transport in Solution-Processed In(2)O(3)Transistors, ADVANCED ELECTRONIC MATERIALS, Vol: 6, ISSN: 2199-160X
Minh HT, Malik AM, Duerrschnabel M, et al., 2020, Experimental and theoretical investigation of the chemical exfoliation of Cr-based MAX phase particles, DALTON TRANSACTIONS, Vol: 49, Pages: 12215-12221, ISSN: 1477-9226
Mielewczyk-Gryn A, Wachowski S, Witkowska A, et al., 2020, Antimony substituted lanthanum orthoniobate proton conductor - Structure and electronic properties, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol: 103, Pages: 6575-6585, ISSN: 0002-7820
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